Knowledge Bank

Restricted Hartree-Fock (RHF) and spin-orbit configuration-interaction (SOCI) calculations were performed on the ground and low-lying excited states of the americyl ion, $AmO22+$. The RHF $\delta u2\varphi u1,4\Phi u$ ground state symmetric stretch potential energy curve yields a frequency of $900cm-1$ compared to an experimental value of $730cm-1$ from Raman spectroscopy on aqueous $solutionsa$ of $AmO21+$. The SOCI ground state is $\delta a2\varphi u1,\mathrm{<mrow\; data-mjx-texclass="ORD">4</mrow>}\Phi 3/2u$; the excited states are regular components from the above term followed by irregular components from the $\delta u1\varphi u2m\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Delta u$ term. The low energy transitions are $f\to f$. Analogous calculations are planned for the curyl ion, $CmO22+$. The actinides are modeled with relativistic effective core potentials and Gaussian correlation consistent double-zeta plus polarization (cc-p VDZ) basis sets.